N,N'-bis[(2S)-1,4-bis[3-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropylamino]-1,4-dioxobutan-2-yl]hexanediamide

C82H140N10O50 — CID 127036599

About N,N'-bis[(2S)-1,4-bis[3-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropylamino]-1,4-dioxobutan-2-yl]hexanediamide

N,N'-bis[(2S)-1,4-bis[3-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropylamino]-1,4-dioxobutan-2-yl]hexanediamide (PubChem CID 127036599) has the molecular formula C82H140N10O50 and a molecular weight of 2066.04 g/mol. Its IUPAC name is N,N'-bis[(2S)-1,4-bis[3-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropylamino]-1,4-dioxobutan-2-yl]hexanediamide.

Molecular Properties

• Compound Name: N,N'-bis[(2S)-1,4-bis[3-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropylamino]-1,4-dioxobutan-2-yl]hexanediamide
• PubChem CID: 127036599
• Molecular Formula: C82H140N10O50
• Molecular Weight: 2066.04 g/mol
• Exact Mass: 2064.87
• IUPAC Name: N,N'-bis[(2S)-1,4-bis[3-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropylamino]-1,4-dioxobutan-2-yl]hexanediamide
• SMILES: CC(=O)NC1[C@H](OCCCNC(=O)C[C@H](NC(=O)CCCCC(=O)N[C@@H](CC(=O)NCCCO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)C(=O)NCCCO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)C(=O)NCCCO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
• InChI: InChI=1S/C82H140N10O50/c1-31(101)87-49-57(113)69(139-79-65(121)61(117)53(109)37(23-93)131-79)41(27-97)135-75(49)127-17-7-13-83-47(107)21-35(73(125)85-15-9-19-129-77-51(89-33(3)103)59(115)71(43(29-99)137-77)141-81-67(123)63(119)55(111)39(25-95)133-81)91-45(105)11-5-6-12-46(106)92-36(74(126)86-16-10-20-130-78-52(90-34(4)104)60(116)72(44(30-100)138-78)142-82-68(124)64(120)56(112)40(26-96)134-82)22-48(108)84-14-8-18-128-76-50(88-32(2)102)58(114)70(42(28-98)136-76)140-80-66(122)62(118)54(110)38(24-94)132-80/h35-44,49-72,75-82,93-100,109-124H,5-30H2,1-4H3,(H,83,107)(H,84,108)(H,85,125)(H,86,126)(H,87,101)(H,88,102)(H,89,103)(H,90,104)(H,91,105)(H,92,106)/t35-,36-,37+,38+,39+,40+,41+,42+,43+,44+,49+,50?,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61-,62-,63-,64-,65+,66+,67+,68+,69+,70+,71+,72+,75+,76+,77+,78+,79-,80-,81-,82-/m0/s1
• InChIKey: TYDDYSREHVQWTC-LKJSDFCASA-N
• XLogP: -20.54
• TPSA: 924.20 Ų
• H-Bond Donors: 34
• H-Bond Acceptors: 50
• Rotatable Bonds: 53
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2066.04
LogP ≤ 5	-20.54
H-Bond Donors ≤ 5	34
H-Bond Acceptors ≤ 10	50

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(2S)-1,4-bis[3-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropylamino]-1,4-dioxobutan-2-yl]hexanediamide?

The IUPAC name of N,N'-bis[(2S)-1,4-bis[3-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropylamino]-1,4-dioxobutan-2-yl]hexanediamide (CID 127036599) is N,N'-bis[(2S)-1,4-bis[3-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropylamino]-1,4-dioxobutan-2-yl]hexanediamide.

What is the SMILES notation for N,N'-bis[(2S)-1,4-bis[3-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropylamino]-1,4-dioxobutan-2-yl]hexanediamide?

The canonical SMILES for N,N'-bis[(2S)-1,4-bis[3-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropylamino]-1,4-dioxobutan-2-yl]hexanediamide is CC(=O)NC1[C@H](OCCCNC(=O)C[C@H](NC(=O)CCCCC(=O)N[C@@H](CC(=O)NCCCO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)C(=O)NCCCO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)C(=O)NCCCO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O.

What is the InChIKey of N,N'-bis[(2S)-1,4-bis[3-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropylamino]-1,4-dioxobutan-2-yl]hexanediamide?

The InChIKey is TYDDYSREHVQWTC-LKJSDFCASA-N. The full InChI is InChI=1S/C82H140N10O50/c1-31(101)87-49-57(113)69(139-79-65(121)61(117)53(109)37(23-93)131-79)41(27-97)135-75(49)127-17-7-13-83-47(107)21-35(73(125)85-15-9-19-129-77-51(89-33(3)103)59(115)71(43(29-99)137-77)141-81-67(123)63(119)55(111)39(25-95)133-81)91-45(105)11-5-6-12-46(106)92-36(74(126)86-16-10-20-130-78-52(90-34(4)104)60(116)72(44(30-100)138-78)142-82-68(124)64(120)56(112)40(26-96)134-82)22-48(108)84-14-8-18-128-76-50(88-32(2)102)58(114)70(42(28-98)136-76)140-80-66(122)62(118)54(110)38(24-94)132-80/h35-44,49-72,75-82,93-100,109-124H,5-30H2,1-4H3,(H,83,107)(H,84,108)(H,85,125)(H,86,126)(H,87,101)(H,88,102)(H,89,103)(H,90,104)(H,91,105)(H,92,106)/t35-,36-,37+,38+,39+,40+,41+,42+,43+,44+,49+,50?,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61-,62-,63-,64-,65+,66+,67+,68+,69+,70+,71+,72+,75+,76+,77+,78+,79-,80-,81-,82-/m0/s1.

What are the key properties of N,N'-bis[(2S)-1,4-bis[3-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropylamino]-1,4-dioxobutan-2-yl]hexanediamide?

N,N'-bis[(2S)-1,4-bis[3-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropylamino]-1,4-dioxobutan-2-yl]hexanediamide has a molecular weight of 2066.04 g/mol, XLogP of -20.54, 53 rotatable bonds, 34 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[(2S)-1,4-bis[3-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropylamino]-1,4-dioxobutan-2-yl]hexanediamide is sourced from PubChem (CID 127036599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).